Ethyl (1S,4S,5S,7S)-7-acetoxy-4-isopropyl-8-methylene-9-oxospiro[4.5]decane-1-carboxylate

ID: ALA3764551

Chembl Id: CHEMBL3764551

PubChem CID: 127039211

Max Phase: Preclinical

Molecular Formula: C19H28O5

Molecular Weight: 336.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)C[C@]2(C[C@@H]1OC(C)=O)[C@@H](C(=O)OCC)CC[C@H]2C(C)C

Standard InChI:  InChI=1S/C19H28O5/c1-6-23-18(22)15-8-7-14(11(2)3)19(15)9-16(21)12(4)17(10-19)24-13(5)20/h11,14-15,17H,4,6-10H2,1-3,5H3/t14-,15+,17-,19+/m0/s1

Standard InChI Key:  NHLHPVHKJNWBNL-JHDROBOHSA-N

Alternative Forms

1. Parent:

   

   ALA3764551

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.43

Molecular Weight (Monoisotopic): 336.1937

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: 1.75

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature